3-(3-hydroxypropyl)pentane-2,4-dione

C8H14O3 — CID 89151171

IUPAC3-(3-hydroxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCO)C(C)=O
InChIInChI=1S/C8H14O3/c1-6(10)8(7(2)11)4-3-5-9/h8-9H,3-5H2,1-2H3
InChIKeyNBMOUDCRMOGZPY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.55
Rot. Bonds5

About 3-(3-hydroxypropyl)pentane-2,4-dione

3-(3-hydroxypropyl)pentane-2,4-dione (PubChem CID 89151171) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)pentane-2,4-dione
PubChem CID89151171
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(3-hydroxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCO)C(C)=O
InChIInChI=1S/C8H14O3/c1-6(10)8(7(2)11)4-3-5-9/h8-9H,3-5H2,1-2H3
InChIKeyNBMOUDCRMOGZPY-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(Hydroxymethyl)cyclopentan-1-one
CID 12347357
8-Hydroxy-2,6-dimethyloctan-4-one
CID 13574791
5-Hydroxy-4-methylhexan-2-one
CID 19992620
2-Heptanone,5-(hydroxymethyl)
CID 45085730
5-(Hydroxymethyl)heptan-3-one
CID 57155571
Diacetyl Butylenglykol
CID 129641766
Hydroxy-3-propyl hexan-2-one
CID 129719644
6-Hydroxy-5-methyl-2-hexanone
CID 10877153
1-[3-Fluoro-3-(hydroxymethyl)cyclobutyl]ethanone
CID 176833409
6-Hydroxy-4-(hydroxymethyl)hexan-2-one
CID 10012040
1-Hydroxy-6-methyl-5-nonanone
CID 24975752
1-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethanone
CID 102249907

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)pentane-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)pentane-2,4-dione (CID 89151171) is 3-(3-hydroxypropyl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)pentane-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)pentane-2,4-dione is CC(=O)C(CCCO)C(C)=O.
What is the InChIKey of 3-(3-hydroxypropyl)pentane-2,4-dione?
The InChIKey is NBMOUDCRMOGZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(10)8(7(2)11)4-3-5-9/h8-9H,3-5H2,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)pentane-2,4-dione?
3-(3-hydroxypropyl)pentane-2,4-dione has a molecular weight of 158.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)pentane-2,4-dione is sourced from PubChem (CID 89151171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).